1-cyclohexyl-4-(3-phenyl-1,2-oxazole-5-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 323587
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)C2CCCCC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C27H30N4O4/c32-26-18-30(27(33)25-15-24(29-35-25)20-9-3-1-4-10-20)16-23(34-19-21-11-7-8-14-28-21)17-31(26)22-12-5-2-6-13-22/h1,3-4,7-11,14-15,22-23H,2,5-6,12-13,16-19H2
• InChIKey: FJEXPCUDZGVKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-(3-phenyl-1,2-oxazole-5-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-(3-phenyl-1,2-oxazole-5-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-[(3-phenyl-5-isoxazolyl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.399302
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9279242
• LogD (pH = 7.4): 2.9359596
• Log P: 2.936063
• Molar Refractivity: 130.4061 cm^3
• Polarizability: 51.341206 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.52
• LOG S: -4.76
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6